MMsINC Database Search


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MMsINC code: MMs03355683

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

Oc1ccc(NC(=O)c2ccc(cc2)CCCCC)cc1

InChI:

InChI=1/C18H21NO2/c1-2-3-4-5-14-6-8-15(9-7-14)18(21)19-16-10-12-17(20)13-11-16/h6-13,20H,2-5H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8982 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -5.52772	SlogP: 4.37717	Reactive groups: 0

Topological Properties
Globularity: 0.0271953	Sterimol/B1: 2.71528	Sterimol/B2: 3.25746	Sterimol/B3: 4.12031
Sterimol/B4: 4.8225	Sterimol/L: 20.1566

Surface and Volume Properties
Accessible surface: 578.778	Positive charged surface: 368.671	Negative charged surface: 210.107	Volume: 294.125
Hydrophobic surface: 466.674	Hydrophilic surface: 112.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.